NPASS drugs

Drug Information

Drug ID:	NPD192
Drug Name:	Tezacitabine
Molecular Formula:	C10H12FN3O4
Canonical SMILES:	OC[C@H]1O[C@H](/C(=C/F)/[C@@H]1O)n1ccc(=N)nc1O
Standard InCHI:	InChI=1S/C10H12FN3O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17)/b5-3+/t6-,8+,9-/m1/s1
Standard InCHIKey:	GFFXZLZWLOBBLO-ASKVSEFXSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD192

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	69
0.1-0.2	1132
0.2-0.3	19752
0.3-0.4	9059
0.4-0.5	793
0.5-0.6	50
0.6-0.7	18
0.7-0.8	13
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8556	NPC229249
Intermediate Similarity	0.828	NPC190334
Intermediate Similarity	0.828	NPC62927
Intermediate Similarity	0.8	NPC328806
Intermediate Similarity	0.7778	NPC329384
Intermediate Similarity	0.77	NPC226769
Intermediate Similarity	0.77	NPC280946
Intermediate Similarity	0.77	NPC6166
Intermediate Similarity	0.7624	NPC120887
Intermediate Similarity	0.7624	NPC90240
Intermediate Similarity	0.7549	NPC328779
Intermediate Similarity	0.7404	NPC328914
Intermediate Similarity	0.7292	NPC106780
Intermediate Similarity	0.7071	NPC43246
Intermediate Similarity	0.7071	NPC89051
Intermediate Similarity	0.7041	NPC71339
Intermediate Similarity	0.7041	NPC112842
Remote Similarity	0.6832	NPC210456
Remote Similarity	0.6832	NPC163352
Remote Similarity	0.6796	NPC324390
Remote Similarity	0.6731	NPC322594
Remote Similarity	0.6731	NPC320249
Remote Similarity	0.6699	NPC171116
Remote Similarity	0.6604	NPC36985
Remote Similarity	0.6604	NPC17892
Remote Similarity	0.6571	NPC327344
Remote Similarity	0.6542	NPC283698
Remote Similarity	0.6542	NPC73765
Remote Similarity	0.6538	NPC315063
Remote Similarity	0.6475	NPC245534
Remote Similarity	0.6449	NPC324516
Remote Similarity	0.6449	NPC318166
Remote Similarity	0.6354	NPC315806
Remote Similarity	0.6224	NPC469972
Remote Similarity	0.6198	NPC313813
Remote Similarity	0.5983	NPC329277
Remote Similarity	0.595	NPC478024
Remote Similarity	0.5946	NPC317639
Remote Similarity	0.5941	NPC325902
Remote Similarity	0.5891	NPC315058
Remote Similarity	0.5882	NPC149843
Remote Similarity	0.5882	NPC155087
Remote Similarity	0.5842	NPC329077
Remote Similarity	0.5758	NPC313962
Remote Similarity	0.5728	NPC316123
Remote Similarity	0.5704	NPC318142

Drug Structure

NPD192 OpenBabel08201723122D 22 23 0 0 1 0 0 0 0 0999 V2000 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 -2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -0.8364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -1.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -3.1418 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0255 -1.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 -2.7205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 4 1 1 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 16 1 6 0 0 0 9 14 1 1 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 12 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000918
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6435808
ChEBI
CAS Number

Drug Properties

Molecular Weight	257.08
ALogP	-1.7698
MLogP	1.68
XLogP	0.155
HDA	7
HBD	4
Rotatable Bonds	6
TPSA	109.37
RO5 Violation	0